Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 500g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 500g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
879-18-5 / naphthalene-1-carbonyl chloride
Basic Information
CAS
879-18-5
Multi CAS
No
Molecular Formula
C11H7CLO
Molecular Weight
190.620000
Exact Mass
190.018543
InChI
InChI=1S/C11H7ClO/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
InChIKey
NSNPSJGHTQIXDO-UHFFFAOYSA-N
Physical Properties
Physical Description
Low melting solid or liquid; mp = 26 deg C
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
54.13
TPSA
17.07
LogP / Solubility
WLOGP
3.22
MLOGP
2.83
XLogP3
4.1
Consensus LogP
3.38
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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